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[ CAS No. 21327-14-0 ] {[proInfo.proName]}

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Chemical Structure| 21327-14-0
Chemical Structure| 21327-14-0
Structure of 21327-14-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21327-14-0 ]

CAS No. :21327-14-0 MDL No. :MFCD00060440
Formula : C7H7BrN2S Boiling Point : -
Linear Structure Formula :- InChI Key :XBRVSIPVHYWULW-UHFFFAOYSA-N
M.W : 231.11 Pubchem ID :2735619
Synonyms :

Calculated chemistry of [ 21327-14-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.95
TPSA : 70.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.135 mg/ml ; 0.000585 mol/l
Class : Soluble
Log S (Ali) : -3.81
Solubility : 0.0362 mg/ml ; 0.000157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.183 mg/ml ; 0.000791 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 21327-14-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 21327-14-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 21327-14-0 ]

[ 21327-14-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 21327-14-0 ]
  • [ 20358-03-6 ]
YieldReaction ConditionsOperation in experiment
With bromine; In chloroform; at 20℃; for 18.5h;Heating / reflux; Synthesis of 2-amino-5-bromobenzothiazole (Intermediate 63) A solution of Intermediate 62 (1.29 g) in chloroform (12 ml) was added dropwise with a solution of bromine (272 mul, WAKO) in chloroform (1.5 ml), refluxed with heating for 2.5 hours and then stirred at room temperature for 16 hours.The reaction mixture was concentrated under reduced pressure, neutralized with 5percent aqueous ammonia and then added with water (50 ml) and methylene chloride (150 ml) for extraction.The organic layer was dried, and then the solvent was evaporated under reduced pressure.The residue was purified by column chromatography (Quad, hexane:ethyl acetate=2:1) to obtain the title compound (Intermediate 63, 609 mg).
  • 2
  • [ 21327-14-0 ]
  • [ 20358-03-6 ]
  • [ 20358-05-8 ]
YieldReaction ConditionsOperation in experiment
With bromine; In dichloromethane; at 20℃; [838] Step 1: a mixture of 5-bromobenzo[d]thiazol-2-amine and 7-bromobenzo[d]thiazol-2-amine[839] To a stirred solution of 1-(3-bromophenyl)thiourea (1.00 g, 4.33 mmol) in dichloromethane (15 mL) was added dropwise a solution of bromine (345 mg, 4.33 mmol) in dichloromethane (15 mL). The reaction mixture was stirred at room temperature overnight. The resulting solid was filtered, washed with dichloromethane, and then dried under reduced pressure to give 809 mg of the titled compound as a yellow solid (Yield: 82percent).
With bromine; In dichloromethane; at 20℃; Step 1: a mixture of 5-bromobenzo[d]thiazol-2-amine and 7-bromobenzo[d]thiazol-2-amine [0484] To a stirred solution of 1-(3-bromophenyl)thiourea (1.00 g, 4.33 mmol) in dichloromethane (15 mL) was added dropwise a solution of bromine (345 mg, 4.33 mmol) in dichloromethane (15 mL). The reaction mixture was stirred at room temperature overnight. The resulting solid was filtered, washed with dichloromethane, and then dried under reduced pressure to give 809 mg of the titled compound as a yellow solid (Yield: 82percent).
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